2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline

C13H16BrClN4 — CID 103399244

IUPAC2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline
SMILESCC(C)(C)n1cc(CNc2cc(Cl)ccc2Br)nn1
InChIInChI=1S/C13H16BrClN4/c1-13(2,3)19-8-10(17-18-19)7-16-12-6-9(15)4-5-11(12)14/h4-6,8,16H,7H2,1-3H3
InChIKeyKRXWDUMPOBZOBQ-UHFFFAOYSA-N
MW343.66 g/mol
LogP4.06
Rot. Bonds3

About 2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline

2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline (PubChem CID 103399244) has the molecular formula C13H16BrClN4 and a molecular weight of 343.66 g/mol. Its IUPAC name is 2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline
PubChem CID103399244
Molecular FormulaC13H16BrClN4
Molecular Weight343.66 g/mol
Exact Mass342.02
IUPAC Name2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline
SMILESCC(C)(C)n1cc(CNc2cc(Cl)ccc2Br)nn1
InChIInChI=1S/C13H16BrClN4/c1-13(2,3)19-8-10(17-18-19)7-16-12-6-9(15)4-5-11(12)14/h4-6,8,16H,7H2,1-3H3
InChIKeyKRXWDUMPOBZOBQ-UHFFFAOYSA-N
XLogP4.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.66
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-tert-butyltriazol-4-yl)methyl]-4-chloro-2-methylaniline
CID 103398576
3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol
CID 81263435
N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline
CID 103398549
6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 103519994
N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline
CID 103398660
N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline
CID 103399011
1-(4-bromophenyl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine
CID 103398570
2-bromo-5-chloro-N-(thiadiazol-4-ylmethyl)aniline
CID 81270374
N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-6-fluoroaniline
CID 103399441
1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
CID 103398850
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline
CID 103398743
N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline
CID 103398542

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline?
The IUPAC name of 2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline (CID 103399244) is 2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline.
What is the SMILES notation for 2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline?
The canonical SMILES for 2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline is CC(C)(C)n1cc(CNc2cc(Cl)ccc2Br)nn1.
What is the InChIKey of 2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline?
The InChIKey is KRXWDUMPOBZOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN4/c1-13(2,3)19-8-10(17-18-19)7-16-12-6-9(15)4-5-11(12)14/h4-6,8,16H,7H2,1-3H3.
What are the key properties of 2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline?
2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline has a molecular weight of 343.66 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline is sourced from PubChem (CID 103399244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).